Find information on common issues.
Ask questions and find answers from other users.
Suggest a new site feature or improvement.
Check on status of your tickets.
Sheng Ying Yue
Tutorial 3a: Materials Simulation by First-Principles Density Functional Theory I
14 Sep 2010 | | Contributor(s):: Umesh V. Waghmare
This lecture provides an introduction to first-principles density functional theory based methods for simulation of materials, with a focus on determination of interatomic force constants and vibrational spectra of nano-structures and extended periodic materials.Outline:Phonons, soft...
How does one calculate the individual phonon dispersion curves from molecular dynamics simulation?
Closed | Responses: 2
How does one calculate the phonon dispersion relations from the output of a molecular dynamics simuation?
I have successfully calculated the complete phonon density of states using a...